2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

C10H17F3N2O4 — CID 63833535

IUPAC2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-7(8(16)17)5-15(2)9(18)14-3-4-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLOMBOTCXQSURKI-UHFFFAOYSA-N
MW286.25 g/mol
LogP0.93
Rot. Bonds7

About 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (PubChem CID 63833535) has the molecular formula C10H17F3N2O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
PubChem CID63833535
Molecular FormulaC10H17F3N2O4
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H17F3N2O4/c1-7(8(16)17)5-15(2)9(18)14-3-4-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyLOMBOTCXQSURKI-UHFFFAOYSA-N
XLogP0.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
2-methyl-5-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 104686692
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
2-[2-[[methyl(2-methylpropyl)carbamoyl]amino]ethoxy]acetic acid
CID 79463536
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
CID 63833892
propan-2-yl N-[2-(2,2,2-trifluoroethoxy)ethyl]carbamate
CID 116656095
2-methyl-3-[methyl(2-sulfamoylethylcarbamoyl)amino]propanoic acid
CID 55007854
3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63834246
(2S)-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 63833005
3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014323
1-[2-(2-methylpropoxy)ethyl]-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
CID 87034535

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (CID 63833535) is 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is LOMBOTCXQSURKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O4/c1-7(8(16)17)5-15(2)9(18)14-3-4-19-6-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 286.25 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 63833535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).